2SC
  Mrv0541 02241213072D          

 25 28  0  0  0  0            999 V2000
   -1.4858    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -1.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -3.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06983

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C2N=C(C=C(NCC3=CN=CC=C3)N2N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2

> <INCHI_KEY>
RBLKWWBHDUBPFN-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O

> <MOLECULAR_WEIGHT>
331.3712

> <EXACT_MASS>
331.143310191

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006514295005023001

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3270140197144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-phenyl-7-{[(pyridin-3-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-3-yl)methanol

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9875683676666662

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53713518520502

> <JCHEM_PKA_STRONGEST_BASIC>
4.816704747128163

> <JCHEM_POLAR_SURFACE_AREA>
75.34

> <JCHEM_REFRACTIVITY>
107.25650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol

$$$$